摘要
目的:探究新型抗病毒药物共晶阿德福韦-2,6-吡啶二羧酸的分子结构,了解在药物共晶形成过程中分子结构的变化机制。方法:采用拉曼光谱和太赫兹时域光谱得到原料药和共晶的指纹谱,对比分析各指纹谱的异同,对共晶指纹谱做峰位归属。同时采用密度泛函理论(Density functional theory,DFT)计算获得与实验光谱对应的结构信息。结果:实验光谱和理论计算结果表明,形成的阿德福韦共晶结构与阿德福韦原料药有明显的结构差异,阿德福韦通过分子间氢键的方式与2,6-吡啶二羧酸形成共晶结构。结论:在形成药物共晶体的过程中,强氢键等分子间作用力具有重要意义。
Aims:This paper investigates the molecular structure of adefovir and dipicolinic acid co-crystal to understand the mechanism of molecular structure change during the formation of pharmaceutical co-crystal.Methods:Raman spectroscopy and terahertz time-domain spectroscopy were used to obtain the fingerprint spectra of each substance;and the peaks of cocrystal fingerprints were assigned.At the same time,the density functional theory(DFT)was used to calculate the structure information corresponding to the experimental spectrum.Results:Experimental spectra and theoretical calculation results showed that the molecular structure of adefovir and dipicolinic acid co-crystal which was formed through hydrogen bond was significantly different from the raw material.Conclusions:Hydrogen bonds are of great significance in the formation of pharmaceutical co-crystal.
作者
金顺吉
杜勇
JIN Shunji;DU Yong(College of Mechanical and Electrical Engineering,China Jiliang University,Hangzhou 310018,China)
出处
《中国计量大学学报》
2020年第3期301-309,共9页
Journal of China University of Metrology
基金
浙江省自然科学基金项目(No.LY19B05003)。
关键词
阿德福韦
药物共晶
拉曼光谱
太赫兹光谱
分子结构
adefovir
pharmaceutical co-crystal
Raman spectroscopy
terahertz spectroscopy
molecular structure
